Information card for entry 4070020

Structure parameters

• Formula: C34 H26 Cl3 Fe2 O7 P Se2
• Calculated formula: C34 H26 Cl3 Fe2 O7 P Se2
• SMILES: [Se]12[Fe]3([Se]([Fe]13(C#[O])(C#[O])C#[O])CC(OC(=O)c1ccccc1)C2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].ClC(Cl)Cl
• Title of publication: Investigations on Synthesis, Structure, and Properties of New Butterfly [2Fe2Se] Cluster Complexes Relevant to Active Sites of Some Hydrogenases
• Authors of publication: Song, Li-Cheng; Gao, Wei; Feng, Cui-Ping; Wang, De-Fu; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6121
• a: 10.3184 ± 0.0008 Å
• b: 15.9031 ± 0.0011 Å
• c: 22.649 ± 0.002 Å
• α: 99.005 ± 0.01°
• β: 90.353 ± 0.012°
• γ: 94.881 ± 0.008°
• Cell volume: 3656.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No